(2S)-2-[(2-chloroacetyl)-[2-(2-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide

C25H29Cl3N2O2 — CID 100910081

About (2S)-2-[(2-chloroacetyl)-[2-(2-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide

(2S)-2-[(2-chloroacetyl)-[2-(2-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide (PubChem CID 100910081) has the molecular formula C25H29Cl3N2O2 and a molecular weight of 495.88 g/mol. Its IUPAC name is (2S)-2-[(2-chloroacetyl)-[2-(2-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-chloroacetyl)-[2-(2-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
• PubChem CID: 100910081
• Molecular Formula: C25H29Cl3N2O2
• Molecular Weight: 495.88 g/mol
• Exact Mass: 494.13
• IUPAC Name: (2S)-2-[(2-chloroacetyl)-[2-(2-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
• SMILES: C[C@@H]1CCCC[C@H]1NC(=O)[C@H](c1ccc(Cl)cc1)N(CCc1ccccc1Cl)C(=O)CCl
• InChI: InChI=1S/C25H29Cl3N2O2/c1-17-6-2-5-9-22(17)29-25(32)24(19-10-12-20(27)13-11-19)30(23(31)16-26)15-14-18-7-3-4-8-21(18)28/h3-4,7-8,10-13,17,22,24H,2,5-6,9,14-16H2,1H3,(H,29,32)/t17-,22-,24+/m1/s1
• InChIKey: GVZMDHMDUGNGNW-BSDZUQITSA-N
• XLogP: 6.04
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.88
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloroacetyl)-[2-(2-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide?

The IUPAC name of (2S)-2-[(2-chloroacetyl)-[2-(2-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide (CID 100910081) is (2S)-2-[(2-chloroacetyl)-[2-(2-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide.

What is the SMILES notation for (2S)-2-[(2-chloroacetyl)-[2-(2-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide?

The canonical SMILES for (2S)-2-[(2-chloroacetyl)-[2-(2-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide is C[C@@H]1CCCC[C@H]1NC(=O)[C@H](c1ccc(Cl)cc1)N(CCc1ccccc1Cl)C(=O)CCl.

What is the InChIKey of (2S)-2-[(2-chloroacetyl)-[2-(2-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide?

The InChIKey is GVZMDHMDUGNGNW-BSDZUQITSA-N. The full InChI is InChI=1S/C25H29Cl3N2O2/c1-17-6-2-5-9-22(17)29-25(32)24(19-10-12-20(27)13-11-19)30(23(31)16-26)15-14-18-7-3-4-8-21(18)28/h3-4,7-8,10-13,17,22,24H,2,5-6,9,14-16H2,1H3,(H,29,32)/t17-,22-,24+/m1/s1.

What are the key properties of (2S)-2-[(2-chloroacetyl)-[2-(2-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide?

(2S)-2-[(2-chloroacetyl)-[2-(2-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide has a molecular weight of 495.88 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chloroacetyl)-[2-(2-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 100910081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).